methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate

C16H18N2O5S — CID 9272612

IUPACmethyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C[C@@H]2Oc3ccccc3NC2=O)CCS1
InChIInChI=1S/C16H18N2O5S/c1-22-16(21)13-9-18(6-7-24-13)14(19)8-12-15(20)17-10-4-2-3-5-11(10)23-12/h2-5,12-13H,6-9H2,1H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyKMDMIEYUAVJKAA-STQMWFEESA-N
MW350.40 g/mol
LogP0.89
Rot. Bonds3

About methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate (PubChem CID 9272612) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
PubChem CID9272612
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C[C@@H]2Oc3ccccc3NC2=O)CCS1
InChIInChI=1S/C16H18N2O5S/c1-22-16(21)13-9-18(6-7-24-13)14(19)8-12-15(20)17-10-4-2-3-5-11(10)23-12/h2-5,12-13H,6-9H2,1H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyKMDMIEYUAVJKAA-STQMWFEESA-N
XLogP0.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate (CID 9272612) is methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)C[C@@H]2Oc3ccccc3NC2=O)CCS1.
What is the InChIKey of methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate?
The InChIKey is KMDMIEYUAVJKAA-STQMWFEESA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-22-16(21)13-9-18(6-7-24-13)14(19)8-12-15(20)17-10-4-2-3-5-11(10)23-12/h2-5,12-13H,6-9H2,1H3,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9272612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).